(5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H15BrN4O3S — CID 155537482

IUPAC(5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2)S1
InChIInChI=1S/C20H15BrN4O3S/c21-15-5-1-14(2-6-15)10-25-11-16(23-24-25)12-28-17-7-3-13(4-8-17)9-18-19(26)22-20(27)29-18/h1-9,11H,10,12H2,(H,22,26,27)/b18-9-
InChIKeyUOCHXCVPYZVORD-NVMNQCDNSA-N
MW471.34 g/mol
LogP3.99
Rot. Bonds6

About (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155537482) has the molecular formula C20H15BrN4O3S and a molecular weight of 471.34 g/mol. Its IUPAC name is (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155537482
Molecular FormulaC20H15BrN4O3S
Molecular Weight471.34 g/mol
Exact Mass470.00
IUPAC Name(5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2)S1
InChIInChI=1S/C20H15BrN4O3S/c21-15-5-1-14(2-6-15)10-25-11-16(23-24-25)12-28-17-7-3-13(4-8-17)9-18-19(26)22-20(27)29-18/h1-9,11H,10,12H2,(H,22,26,27)/b18-9-
InChIKeyUOCHXCVPYZVORD-NVMNQCDNSA-N
XLogP3.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155537482) is (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UOCHXCVPYZVORD-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H15BrN4O3S/c21-15-5-1-14(2-6-15)10-25-11-16(23-24-25)12-28-17-7-3-13(4-8-17)9-18-19(26)22-20(27)29-18/h1-9,11H,10,12H2,(H,22,26,27)/b18-9-.
What are the key properties of (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.34 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155537482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).